EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0S5N9SEK4N
EPA CompTox	DTXSID40188098

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0S5N9SEK4N

EPA CompTox

DTXSID40188098


InChI Key	NAJVRARAUNYNDX-UHFFFAOYSA-N
Smiles	OC(=O)CCCNC(=O)c1cccnc1
InChI	InChI=1S/C10H12N2O3/c13-9(14)4-2-6-12-10(15)8-3-1-5-11-7-8/h1,3,5,7H,2,4,6H2,(H,12,15)(H,13,14)

InChI Key

NAJVRARAUNYNDX-UHFFFAOYSA-N

Smiles

OC(=O)CCCNC(=O)c1cccnc1

InChI

InChI=1S/C10H12N2O3/c13-9(14)4-2-6-12-10(15)8-3-1-5-11-7-8/h1,3,5,7H,2,4,6H2,(H,12,15)(H,13,14)

Property Name	Value
Molecular Formula	C10H12N2O3
Molecular Weight	208.08
AlogP	1.25
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	82.78
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H12N2O3

Molecular Weight

208.08

AlogP

1.25

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

82.78

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	34562-97-5
NORMAN SUSDAT
FDA SRS	0S5N9SEK4N
PubChem	60608
ChemSpider	54634.0

Resources

Reference

CAS NUMBER

34562-97-5

NORMAN SUSDAT

FDA SRS

0S5N9SEK4N

PubChem

60608

ChemSpider

54634.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

NICOTINOYL-GABA

Structure

Physicochemical Descriptors

Cross References